pyridine-3-carbonyl chloride hydrochloride

• ChemBase ID: 123345
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: C(=O)(c1cnccc1)Cl.Cl
• Canonical SMILES: ClC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C6H4ClNO.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H;1H
• InChIKey: MSYBLBLAMDYKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carbonyl chloride hydrochloride
• IUPAC Traditional name: pyridine-3-carbonyl chloride hydrochloride
• Synonyms: 3-Pyridinecarbonyl Chloride Hydrochloride; Nicotinic Acid Chloride Hydrochloride; nicotinoyl chloride hydrochloride; Pyridine-3-carbonyl chloride hydrochloride; pyridine-3-carbonyl chloride hydrochloride; Nicotinoyl chloride hydrochloride; 烟酰氯盐酸盐; 烟酰氯 盐酸盐

Database IDs

• CAS Number: 20260-53-1
• EC Number: 243-648-1
• MDL Number: MFCD00012820
• Beilstein Number: 3655772
• PubChem SID: 162217698; 24852779
• PubChem CID: 88438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94316846
• LogD (pH = 7.4): 0.946444
• Log P: 0.94648594
• Molar Refractivity: 35.0158 cm^3
• Polarizability: 13.219463 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-155°C; 151 - 157°C; 151-157 °C(lit.)
• Hydrophobicity(logP): 0.069

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H4ClNO · HCl

DETAILS

Sigma Aldrich - 213381

Packaging
25 g in glass bottle

Toronto Research Chemicals - N431250

A Nicotinic Acid (N429250) analog used in the preparation of cardiovascular agents and renal drugs.